[Wien] strange result in FSM calculation
Sergio L. Palacios
sergio at pinon.ccu.uniovi.es
Mon May 30 13:07:15 CEST 2005
Dear Prof. Blaha:
I have checked the files you suggest and, as you foretold, the scf2up/dn
are not correct. The NE+M/NE-M in the in2up/dn are 16.1/15.9,
respectively, so they give the expected value for the MMTOT=0.1. But the
parameter CHA in scf2up/dn has the values 8 and 7.5, respectively, and I
think they should be 8.05 and 7.95, respectively.
I've got a question about the solution you propose. It seems to me that
it is a kind of patch to fix the files I have obtained from my FSM
calculation. But I believe that it does not fix the initial problem,
since when I run again another FSM calculation, with another value for
the fixed moment, the problem will reappear. Am I right?
Anyway, I have checked my old calculation, which worked, and the new one
and I've found some minor differences in the ouputst file. I paste both
files below. As you can see, the TOTAL CORE CHARGE INSIDE SPHERE. I
don't know if this could be the source of the problem, since I still
don't get why the calculation worked for my WIEN2k03 program and know it
reaches an incorrect result for WIEN2k05.
Regards.
THIS IS THE OLD ONE:
Fe RHFS
NUMBER OF ITERATIONS 350
PRECISON OF ENERGIES 5.00E-07
WAVEFUNCTION 1.00E-06
POTENTIAL 1.00E-06
INTEGRATION WITH 961 POINTS STARTING AT 0.0026/26 AND INCREMENT 0.0128
ORBITAL OCCUPATION TRIAL ENERGIES
1S 1.000 -1.6900000E+02
1S 1.000 -1.6900000E+02
2S 1.000 -4.2250000E+01
2S 1.000 -4.2250000E+01
2P* 1.000 -4.2250000E+01
2P* 1.000 -4.2250000E+01
2P 2.000 -4.2250000E+01
2P 2.000 -4.2250000E+01
3S 1.000 -1.8777778E+01
3S 1.000 -1.8777778E+01
3P* 1.000 -1.8777778E+01
3P* 1.000 -1.8777778E+01
3P 2.000 -1.8777778E+01
3P 2.000 -1.8777778E+01
3D* 2.000 -1.8777778E+01 N
3D* 2.000 -1.8777778E+01 N
3D 2.500 -1.8777778E+01 N
3D 0.000 -1.8777778E+01 N
4S 1.000 -1.0562500E+01 N
4S 0.500 -1.0562500E+01 N
A RELATIVE ENERGY PRESSION OF 1.00E-08
IS USED IN 50 ATTEMPTS
IEX= 13 ICUT= 1 IPRAT= 0
THE PRATT SCHEME IS USED
935 RADIAL MESH POINTS REACH UP TO 15.84064276131622 A.U.
Fe RHFS
ITER DVMAX R VN-1 VN
DEMAX DPMAX PN-1 PN
1 1.33E+00 1.935310E+00 -1.209438E+00 -5.195210E-01
9.50E-01 -1.00E+00 0.000000E+00 1.002050E+00
1S -505.22563 -505.22563
2S -60.12763 -60.12763
2P* -52.01018 -52.01018
2P -51.12983 -51.12983
3S -8.29702 -8.29702
3P* -5.91639 -5.91639
3P -5.80636 -5.80636
3D* -1.95785 -1.95785
3D -1.94576 -1.94576
4S -1.05997 -1.05997
2 350
2 7.49E-01 2.117001E+00 -8.388183E-01 -4.796598E-01
4.23E-01 8.46E-02 6.005580E-01 5.160075E-01
1S -507.63593 -507.63507
2S -59.64787 -59.62094
2P* -51.48792 -51.46763
2P -50.59528 -50.57443
3S -7.48339 -7.42268
3P* -5.10318 -5.04334
3P -4.99474 -4.93520
3D* -1.19021 -1.13449
3D -1.17926 -1.12365
4S -0.74597 -0.72194
3 350
3 9.17E-02 1.815158E+00 -8.424671E-01 -7.716773E-01
6.01E-01 9.85E-02 6.124771E-01 5.139567E-01
1S -513.90597 -513.90401
2S -59.90263 -59.85338
2P* -51.48621 -51.44917
2P -50.57499 -50.53686
3S -6.93662 -6.79182
3P* -4.51031 -4.36634
3P -4.39780 -4.25410
3D* -0.59513 -0.45923
3D -0.58419 -0.44848
4S -0.40368 -0.33539
4 350
4 6.66E-02 2.500891E+00 -3.857749E-01 -4.133168E-01
4.90E-01 -4.48E-02 1.539536E-01 1.987588E-01
1S -513.82167 -513.82085
2S -59.81818 -59.74713
2P* -51.48128 -51.42833
2P -50.56646 -50.51193
3S -6.70762 -6.52319
3P* -4.29236 -4.11006
3P -4.18024 -3.99865
3D* -0.40182 -0.23865
3D -0.39146 -0.22881
4S -0.35258 -0.28383
5 350
5 8.13E-03 1.032660E+00 -3.233099E+00 -3.207040E+00
3.59E-01 -2.06E-02 8.369886E-01 8.575634E-01
1S -514.15133 -514.15052
2S -60.02992 -59.95598
2P* -51.71913 -51.66406
2P -50.80258 -50.74588
3S -6.81702 -6.63164
3P* -4.40029 -4.21705
3P -4.28718 -4.10470
3D* -0.48779 -0.32142
3D -0.47696 -0.31103
4S -0.37464 -0.30468
6 350
6 1.14E-02 2.406540E+00 -4.291875E-01 -4.341496E-01
7.28E-02 7.67E-03 8.536128E-01 8.459437E-01
1S -514.07737 -514.07659
2S -59.99485 -59.91803
2P* -51.68362 -51.62640
2P -50.76718 -50.70827
3S -6.78700 -6.59998
3P* -4.37118 -4.18647
3P -4.25847 -4.07458
3D* -0.46515 -0.29859
3D -0.45447 -0.28841
4S -0.37242 -0.30324
7 350
7 2.37E-03 2.437588E+00 -4.195953E-01 -4.205916E-01
3.31E-02 -1.95E-03 4.991526E-01 5.011068E-01
1S -514.10052 -514.09975
2S -60.02661 -59.94827
2P* -51.71758 -51.65922
2P -50.80101 -50.74094
3S -6.79994 -6.61216
3P* -4.38370 -4.19829
3P -4.27092 -4.08636
3D* -0.47550 -0.30819
3D -0.46476 -0.29795
4S -0.37556 -0.30641
8 350
8 2.38E-03 2.375888E+00 -4.432700E-01 -4.443267E-01
5.88E-03 9.16E-04 8.477779E-01 8.468619E-01
1S -514.09651 -514.09576
2S -60.02914 -59.94969
2P* -51.72127 -51.66208
2P -50.80466 -50.74374
3S -6.79788 -6.60948
3P* -4.38175 -4.19578
3P -4.26901 -4.08392
3D* -0.47402 -0.30642
3D -0.46330 -0.29620
4S -0.37575 -0.30682
9 350
9 9.79E-04 2.406540E+00 -4.318174E-01 -4.322404E-01
3.76E-03 5.93E-04 2.074932E-01 2.069002E-01
1S -514.09979 -514.09903
2S -60.03551 -59.95538
2P* -51.72897 -51.66926
2P -50.81230 -50.75085
3S -6.79952 -6.61073
3P* -4.38341 -4.19709
3P -4.27067 -4.08523
3D* -0.47535 -0.30753
3D -0.46462 -0.29732
4S -0.37633 -0.30777
10 350
10 3.62E-04 2.286253E+00 -4.818896E-01 -4.820641E-01
3.30E-04 -1.86E-04 5.229542E-01 5.231401E-01
1S -514.09659 -514.09583
2S -60.03882 -59.95802
2P* -51.73218 -51.67197
2P -50.81552 -50.75356
3S -6.79976 -6.61069
3P* -4.38355 -4.19698
3P -4.27082 -4.08515
3D* -0.47550 -0.30752
3D -0.46477 -0.29730
4S -0.37638 -0.30778
11 350
11 1.24E-04 2.735680E+00 -3.666564E-01 -3.666111E-01
4.79E-04 1.45E-04 8.336949E-01 8.335499E-01
1S -514.09531 -514.09455
2S -60.04154 -59.96013
2P* -51.73512 -51.67445
2P -50.81845 -50.75603
3S -6.79995 -6.61043
3P* -4.38372 -4.19673
3P -4.27099 -4.08492
3D* -0.47565 -0.30737
3D -0.46492 -0.29716
4S -0.37640 -0.30778
12 350
12 1.20E-04 2.735680E+00 -3.666394E-01 -3.665956E-01
1.35E-04 -1.95E-05 5.261941E-01 5.262135E-01
1S -514.09517 -514.09441
2S -60.04168 -59.96023
2P* -51.73524 -51.67455
2P -50.81858 -50.75612
3S -6.80002 -6.61046
3P* -4.38379 -4.19677
3P -4.27106 -4.08495
3D* -0.47571 -0.30741
3D -0.46498 -0.29720
4S -0.37638 -0.30777
13 350
13 5.51E-05 2.700835E+00 -3.761587E-01 -3.761379E-01
1.86E-04 1.25E-05 8.466029E-01 8.465903E-01
1S -514.09507 -514.09431
2S -60.04159 -59.96013
2P* -51.73514 -51.67444
2P -50.81848 -50.75602
3S -6.79998 -6.61039
3P* -4.38375 -4.19670
3P -4.27102 -4.08489
3D* -0.47567 -0.30736
3D -0.46494 -0.29714
4S -0.37634 -0.30775
14 350
14 1.33E-05 2.700835E+00 -3.761433E-01 -3.761383E-01
3.81E-05 -4.03E-06 1.897203E-01 1.897243E-01
1S -514.09506 -514.09430
2S -60.04157 -59.96011
2P* -51.73513 -51.67443
2P -50.81847 -50.75600
3S -6.79998 -6.61037
3P* -4.38375 -4.19668
3P -4.27102 -4.08487
3D* -0.47567 -0.30735
3D -0.46494 -0.29713
4S -0.37634 -0.30775
15 350
15 3.66E-06 2.437588E+00 -4.206933E-01 -4.206948E-01
2.97E-05 4.25E-06 8.424321E-01 8.424278E-01
1S -514.09506 -514.09429
2S -60.04157 -59.96010
2P* -51.73512 -51.67441
2P -50.81846 -50.75598
3S -6.79999 -6.61036
3P* -4.38376 -4.19667
3P -4.27103 -4.08486
3D* -0.47568 -0.30734
3D -0.46495 -0.29712
4S -0.37634 -0.30776
16 350
16 6.33E-06 2.437588E+00 -4.206939E-01 -4.206965E-01
3.21E-05 3.76E-06 8.505359E-01 8.505321E-01
1S -514.09504 -514.09428
2S -60.04156 -59.96008
2P* -51.73511 -51.67440
2P -50.81845 -50.75597
3S -6.79999 -6.61034
3P* -4.38376 -4.19666
3P -4.27102 -4.08485
3D* -0.47568 -0.30733
3D -0.46494 -0.29711
4S -0.37634 -0.30776
17 350
17 1.34E-06 2.437588E+00 -4.621727E-01 -4.621721E-01
1.98E-05 -1.40E-06 8.542815E-01 8.542829E-01
1S -514.09505 -514.09429
2S -60.04157 -59.96009
2P* -51.73512 -51.67441
2P -50.81846 -50.75598
3S -6.80000 -6.61035
3P* -4.38376 -4.19666
3P -4.27103 -4.08485
3D* -0.47568 -0.30733
3D -0.46495 -0.29712
4S -0.37634 -0.30776
18 350
18 1.49E-06 2.437588E+00 -4.206951E-01 -4.206957E-01
5.24E-06 5.12E-07 8.287986E-01 8.287981E-01
1S -514.09505 -514.09428
2S -60.04156 -59.96008
2P* -51.73512 -51.67440
2P -50.81846 -50.75597
3S -6.79999 -6.61035
3P* -4.38376 -4.19666
3P -4.27103 -4.08485
3D* -0.47568 -0.30733
3D -0.46495 -0.29712
4S -0.37634 -0.30776
19 350
19 6.73E-07 2.437588E+00 -4.206953E-01 -4.206956E-01
1.67E-06 -1.74E-07 5.361262E-01 5.361264E-01
1S -514.09505 -514.09428
2S -60.04156 -59.96008
2P* -51.73512 -51.67440
2P -50.81846 -50.75597
3S -6.80000 -6.61035
3P* -4.38376 -4.19666
3P -4.27103 -4.08485
3D* -0.47568 -0.30733
3D -0.46495 -0.29712
4S -0.37634 -0.30776
20 350
20 3.44E-07 2.437588E+00 -4.206955E-01 -4.206956E-01
5.64E-07 -7.45E-08 5.798087E-01 5.798088E-01
1S -514.09505 -514.09428
2S -60.04156 -59.96008
2P* -51.73512 -51.67440
2P -50.81846 -50.75597
3S -6.80000 -6.61035
3P* -4.38376 -4.19666
3P -4.27103 -4.08485
3D* -0.47568 -0.30733
3D -0.46495 -0.29712
4S -0.37634 -0.30776
21 350
21 1.11E-07 1.886324E+00 -7.426964E-01 -7.426965E-01
2.44E-07 -5.63E-08 5.721663E-01 5.721663E-01
1S -514.09505 -514.09428
2S -60.04156 -59.96008
2P* -51.73511 -51.67440
2P -50.81846 -50.75597
3S -6.80000 -6.61035
3P* -4.38376 -4.19666
3P -4.27103 -4.08485
3D* -0.47568 -0.30733
3D -0.46495 -0.29712
4S -0.37634 -0.30776
Fe RHFS
FOR SPIN 1 R-MT= 2.20000 R*V= -2.51070 V= -1.14123
FOR SPIN 2 R-MT= 2.20000 R*V= -2.30587 V= -1.04812
Fe RHFS
OCCUPANCY ENERGY(RYD) (R4)
(R2) (R) (R-1) (R-3)
1S 1.000 -5.1409505E+02 5.4317567E-05
4.5953380E-03 5.8452870E-02 2.5978953E+01
1S 1.000 -5.1409428E+02 5.4315658E-05
4.5953034E-03 5.8452753E-02 2.5978951E+01
2S 1.000 -6.0041561E+01 1.2377717E-02
8.4141814E-02 2.6683477E-01 5.5779533E+00
2S 1.000 -5.9960082E+01 1.2325569E-02
8.3982048E-02 2.6659637E-01 5.5831798E+00
2P* 1.000 -5.1735114E+01 9.2072498E-03
6.7145756E-02 2.3354263E-01 5.5238345E+00
2P* 1.000 -5.1674398E+01 9.1567135E-03
6.6982778E-02 2.3328533E-01 5.5285050E+00
2P 2.000 -5.0818455E+01 9.6162872E-03
6.8772357E-02 2.3658610E-01 5.4253576E+00 4.6886462E+02
2P 2.000 -5.0755971E+01 9.5627395E-03
6.8602318E-02 2.3632010E-01 5.4300478E+00 4.6972811E+02
3S 1.000 -6.7999954E+00 9.4835776E-01
7.6227683E-01 8.1216227E-01 1.7478565E+00
3S 1.000 -6.6103505E+00 9.5732558E-01
7.6511678E-01 8.1357009E-01 1.7437205E+00
3P* 1.000 -4.3837619E+00 1.3220739E+00
8.6263455E-01 8.5438303E-01 1.6171013E+00
3P* 1.000 -4.1966628E+00 1.3460980E+00
8.6851000E-01 8.5697194E-01 1.6118424E+00
3P 2.000 -4.2710304E+00 1.3837109E+00
8.8210683E-01 8.6395440E-01 1.5943377E+00 5.8047686E+01
3P 2.000 -4.0848510E+00 1.4097404E+00
8.8831908E-01 8.6665854E-01 1.5890111E+00 5.7572372E+01
3D* 2.000 -4.7568302E-01 1.1479176E+01
1.8959582E+00 1.1744478E+00 1.1861879E+00 4.7829801E+00
3D* 2.000 -3.0733221E-01 1.7598911E+01
2.1961042E+00 1.2422658E+00 1.1514577E+00 4.5574218E+00
3D 2.500 -4.6494927E-01 1.1889180E+01
1.9250305E+00 1.1825819E+00 1.1792877E+00 4.6874382E+00
3D 0.000 -2.9711797E-01 1.8489923E+01
2.2410843E+00 1.2532694E+00 1.1436625E+00 4.4594316E+00
4S 1.000 -3.7634246E-01 2.0349773E+02
1.0753938E+01 3.0347142E+00 4.2931958E-01
4S 0.500 -3.0775841E-01 2.6234237E+02
1.2030263E+01 3.1978489E+00 4.0759045E-01
TOTAL CHARGE FOR SPIN 1: 14.50000000027208
TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.35028133440982
TOTAL CHARGE FOR SPIN 2: 11.50000000027188
TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.88329554910881
TOTAL CHARGE in sigma FOR SPIN 1:
0.0000000000000000E+000
TOTAL CHARGE in sigma FOR SPIN 1INSIDE SPHERE:
0.0000000000000000E+000
TOTAL CHARGE in sigma FOR SPIN 2:
0.0000000000000000E+000
TOTAL CHARGE in sigma FOR SPIN 2INSIDE SPHERE:
0.0000000000000000E+000
TOTAL CORE-CHARGE: 10.00000000053698
TOTAL CORE-CHARGE INSIDE SPHERE: 9.999999940385681
TOTAL ENERGY (RYD): -2545.132867
SUM OF EI:-1.4967105E+03 NUC:-6.0957533E+03 COUL:-3.9325185E+03
V-XC SPIN 1:-7.6083065E+01 E-XC SPIN 1:-5.8621649E+01
V-XC SPIN 2:-6.8630187E+01 E-XC SPIN 2:-5.2896600E+01
Fe RHFS
ORTHOGONALITY INTEGRALS
2S 1S 0.0000000
2S 1S 0.0000000
3S 1S 0.0000000
3S 2S 0.0000000
3S 1S 0.0000000
3S 2S 0.0000000
3P* 2P* 0.0000000
3P* 2P* 0.0000000
3P 2P 0.0000000
3P 2P 0.0000000
4S 1S 0.0000000
4S 2S 0.0000000
4S 3S 0.0000000
4S 1S 0.0000000
4S 2S 0.0000000
4S 3S 0.0000000
********************************************************************************+
AND THIS IS THE NEW ONE:
Fe RHFS
NUMBER OF ITERATIONS 350
PRECISON OF ENERGIES 5.00E-07
WAVEFUNCTION 1.00E-06
POTENTIAL 1.00E-06
INTEGRATION WITH 961 POINTS STARTING AT 0.0026/26 AND INCREMENT 0.0128
ORBITAL OCCUPATION TRIAL ENERGIES
1S 1.000 -1.6900000E+02
1S 1.000 -1.6900000E+02
2S 1.000 -4.2250000E+01
2S 1.000 -4.2250000E+01
2P* 1.000 -4.2250000E+01
2P* 1.000 -4.2250000E+01
2P 2.000 -4.2250000E+01
2P 2.000 -4.2250000E+01
3S 1.000 -1.8777778E+01
3S 1.000 -1.8777778E+01
3P* 1.000 -1.8777778E+01
3P* 1.000 -1.8777778E+01
3P 2.000 -1.8777778E+01
3P 2.000 -1.8777778E+01
3D* 2.000 -1.8777778E+01 N
3D* 2.000 -1.8777778E+01 N
3D 2.500 -1.8777778E+01 N
3D 0.000 -1.8777778E+01 N
4S 1.000 -1.0562500E+01 N
4S 0.500 -1.0562500E+01 N
A RELATIVE ENERGY PRESSION OF 1.00E-08
IS USED IN 50 ATTEMPTS
IEX= 13 ICUT= 1 IPRAT= 0
THE PRATT SCHEME IS USED
935 RADIAL MESH POINTS REACH UP TO 15.84064276131622 A.U.
Fe RHFS
ITER DVMAX R VN-1 VN
DEMAX DPMAX PN-1 PN
1 1.33E+00 1.935310E+00 -1.209438E+00 -5.195210E-01
9.50E-01 -1.00E+00 0.000000E+00 1.002050E+00
1S -505.22563 -505.22563
2S -60.12763 -60.12763
2P* -52.01018 -52.01018
2P -51.12983 -51.12983
3S -8.29702 -8.29702
3P* -5.91639 -5.91639
3P -5.80636 -5.80636
3D* -1.95785 -1.95785
3D -1.94576 -1.94576
4S -1.05997 -1.05997
2 350
2 7.49E-01 2.117001E+00 -8.388183E-01 -4.796598E-01
4.23E-01 8.46E-02 6.005580E-01 5.160075E-01
1S -507.63593 -507.63507
2S -59.64787 -59.62094
2P* -51.48792 -51.46763
2P -50.59528 -50.57443
3S -7.48339 -7.42268
3P* -5.10318 -5.04334
3P -4.99474 -4.93520
3D* -1.19021 -1.13449
3D -1.17926 -1.12365
4S -0.74597 -0.72194
3 350
3 9.17E-02 1.815158E+00 -8.424671E-01 -7.716773E-01
6.01E-01 9.85E-02 6.124771E-01 5.139567E-01
1S -513.90597 -513.90401
2S -59.90263 -59.85338
2P* -51.48621 -51.44917
2P -50.57499 -50.53686
3S -6.93662 -6.79182
3P* -4.51031 -4.36634
3P -4.39780 -4.25410
3D* -0.59513 -0.45923
3D -0.58419 -0.44848
4S -0.40368 -0.33539
4 350
4 6.66E-02 2.500891E+00 -3.857749E-01 -4.133168E-01
4.90E-01 -4.48E-02 1.539536E-01 1.987588E-01
1S -513.82167 -513.82085
2S -59.81818 -59.74713
2P* -51.48128 -51.42833
2P -50.56646 -50.51193
3S -6.70762 -6.52319
3P* -4.29236 -4.11006
3P -4.18024 -3.99865
3D* -0.40182 -0.23865
3D -0.39146 -0.22881
4S -0.35258 -0.28383
5 350
5 8.13E-03 1.032660E+00 -3.233099E+00 -3.207040E+00
3.59E-01 -2.06E-02 8.369886E-01 8.575634E-01
1S -514.15133 -514.15052
2S -60.02992 -59.95598
2P* -51.71913 -51.66406
2P -50.80258 -50.74588
3S -6.81702 -6.63164
3P* -4.40029 -4.21705
3P -4.28718 -4.10470
3D* -0.48779 -0.32142
3D -0.47696 -0.31103
4S -0.37464 -0.30468
6 350
6 1.14E-02 2.406540E+00 -4.291875E-01 -4.341496E-01
7.28E-02 7.67E-03 8.536128E-01 8.459437E-01
1S -514.07737 -514.07659
2S -59.99485 -59.91803
2P* -51.68362 -51.62640
2P -50.76718 -50.70827
3S -6.78700 -6.59998
3P* -4.37118 -4.18647
3P -4.25847 -4.07458
3D* -0.46515 -0.29859
3D -0.45447 -0.28841
4S -0.37242 -0.30324
7 350
7 2.37E-03 2.437588E+00 -4.195953E-01 -4.205916E-01
3.31E-02 -1.95E-03 4.991526E-01 5.011068E-01
1S -514.10052 -514.09975
2S -60.02661 -59.94827
2P* -51.71758 -51.65922
2P -50.80101 -50.74094
3S -6.79994 -6.61216
3P* -4.38370 -4.19829
3P -4.27092 -4.08636
3D* -0.47550 -0.30819
3D -0.46476 -0.29795
4S -0.37556 -0.30641
8 350
8 2.38E-03 2.375888E+00 -4.432700E-01 -4.443267E-01
5.88E-03 9.16E-04 8.477779E-01 8.468619E-01
1S -514.09651 -514.09576
2S -60.02914 -59.94969
2P* -51.72127 -51.66208
2P -50.80466 -50.74374
3S -6.79788 -6.60948
3P* -4.38175 -4.19578
3P -4.26901 -4.08392
3D* -0.47402 -0.30642
3D -0.46330 -0.29620
4S -0.37575 -0.30682
9 350
9 9.79E-04 2.406540E+00 -4.318174E-01 -4.322404E-01
3.76E-03 5.93E-04 2.074932E-01 2.069002E-01
1S -514.09979 -514.09903
2S -60.03551 -59.95538
2P* -51.72897 -51.66926
2P -50.81230 -50.75085
3S -6.79952 -6.61073
3P* -4.38341 -4.19709
3P -4.27067 -4.08523
3D* -0.47535 -0.30753
3D -0.46462 -0.29732
4S -0.37633 -0.30777
10 350
10 3.62E-04 2.286253E+00 -4.818896E-01 -4.820641E-01
3.30E-04 -1.86E-04 5.229542E-01 5.231401E-01
1S -514.09659 -514.09583
2S -60.03882 -59.95802
2P* -51.73218 -51.67197
2P -50.81552 -50.75356
3S -6.79976 -6.61069
3P* -4.38355 -4.19698
3P -4.27082 -4.08515
3D* -0.47550 -0.30752
3D -0.46477 -0.29730
4S -0.37638 -0.30778
11 350
11 1.24E-04 2.735680E+00 -3.666564E-01 -3.666111E-01
4.79E-04 1.45E-04 8.336949E-01 8.335499E-01
1S -514.09531 -514.09455
2S -60.04154 -59.96013
2P* -51.73512 -51.67445
2P -50.81845 -50.75603
3S -6.79995 -6.61043
3P* -4.38372 -4.19673
3P -4.27099 -4.08492
3D* -0.47565 -0.30737
3D -0.46492 -0.29716
4S -0.37640 -0.30778
12 350
12 1.20E-04 2.735680E+00 -3.666394E-01 -3.665956E-01
1.35E-04 -1.95E-05 5.261941E-01 5.262135E-01
1S -514.09517 -514.09441
2S -60.04168 -59.96023
2P* -51.73524 -51.67455
2P -50.81858 -50.75612
3S -6.80002 -6.61046
3P* -4.38379 -4.19677
3P -4.27106 -4.08495
3D* -0.47571 -0.30741
3D -0.46498 -0.29720
4S -0.37638 -0.30777
13 350
13 5.51E-05 2.700835E+00 -3.761587E-01 -3.761379E-01
1.86E-04 1.25E-05 8.466029E-01 8.465903E-01
1S -514.09507 -514.09431
2S -60.04159 -59.96013
2P* -51.73514 -51.67444
2P -50.81848 -50.75602
3S -6.79998 -6.61039
3P* -4.38375 -4.19670
3P -4.27102 -4.08489
3D* -0.47567 -0.30736
3D -0.46494 -0.29714
4S -0.37634 -0.30775
14 350
14 1.33E-05 2.700835E+00 -3.761433E-01 -3.761383E-01
3.81E-05 -4.03E-06 1.897203E-01 1.897243E-01
1S -514.09506 -514.09430
2S -60.04157 -59.96011
2P* -51.73513 -51.67443
2P -50.81847 -50.75600
3S -6.79998 -6.61037
3P* -4.38375 -4.19668
3P -4.27102 -4.08487
3D* -0.47567 -0.30735
3D -0.46494 -0.29713
4S -0.37634 -0.30775
15 350
15 3.66E-06 2.437588E+00 -4.206933E-01 -4.206948E-01
2.97E-05 4.25E-06 8.424321E-01 8.424278E-01
1S -514.09506 -514.09429
2S -60.04157 -59.96010
2P* -51.73512 -51.67441
2P -50.81846 -50.75598
3S -6.79999 -6.61036
3P* -4.38376 -4.19667
3P -4.27103 -4.08486
3D* -0.47568 -0.30734
3D -0.46495 -0.29712
4S -0.37634 -0.30776
16 350
16 6.33E-06 2.437588E+00 -4.206939E-01 -4.206965E-01
3.21E-05 3.76E-06 8.505359E-01 8.505321E-01
1S -514.09504 -514.09428
2S -60.04156 -59.96008
2P* -51.73511 -51.67440
2P -50.81845 -50.75597
3S -6.79999 -6.61034
3P* -4.38376 -4.19666
3P -4.27102 -4.08485
3D* -0.47568 -0.30733
3D -0.46494 -0.29711
4S -0.37634 -0.30776
17 350
17 1.34E-06 2.437588E+00 -4.621727E-01 -4.621721E-01
1.98E-05 -1.40E-06 8.542815E-01 8.542829E-01
1S -514.09505 -514.09429
2S -60.04157 -59.96009
2P* -51.73512 -51.67441
2P -50.81846 -50.75598
3S -6.80000 -6.61035
3P* -4.38376 -4.19666
3P -4.27103 -4.08485
3D* -0.47568 -0.30733
3D -0.46495 -0.29712
4S -0.37634 -0.30776
18 350
18 1.49E-06 2.437588E+00 -4.206951E-01 -4.206957E-01
5.24E-06 5.12E-07 8.287986E-01 8.287981E-01
1S -514.09505 -514.09428
2S -60.04156 -59.96008
2P* -51.73512 -51.67440
2P -50.81846 -50.75597
3S -6.79999 -6.61035
3P* -4.38376 -4.19666
3P -4.27103 -4.08485
3D* -0.47568 -0.30733
3D -0.46495 -0.29712
4S -0.37634 -0.30776
19 350
19 6.73E-07 2.437588E+00 -4.206953E-01 -4.206956E-01
1.67E-06 -1.74E-07 5.361262E-01 5.361264E-01
1S -514.09505 -514.09428
2S -60.04156 -59.96008
2P* -51.73512 -51.67440
2P -50.81846 -50.75597
3S -6.80000 -6.61035
3P* -4.38376 -4.19666
3P -4.27103 -4.08485
3D* -0.47568 -0.30733
3D -0.46495 -0.29712
4S -0.37634 -0.30776
20 350
20 3.44E-07 2.437588E+00 -4.206955E-01 -4.206956E-01
5.64E-07 -7.45E-08 5.798087E-01 5.798088E-01
1S -514.09505 -514.09428
2S -60.04156 -59.96008
2P* -51.73512 -51.67440
2P -50.81846 -50.75597
3S -6.80000 -6.61035
3P* -4.38376 -4.19666
3P -4.27103 -4.08485
3D* -0.47568 -0.30733
3D -0.46495 -0.29712
4S -0.37634 -0.30776
21 350
21 1.11E-07 1.886324E+00 -7.426964E-01 -7.426965E-01
2.44E-07 -5.63E-08 5.721663E-01 5.721663E-01
1S -514.09505 -514.09428
2S -60.04156 -59.96008
2P* -51.73511 -51.67440
2P -50.81846 -50.75597
3S -6.80000 -6.61035
3P* -4.38376 -4.19666
3P -4.27103 -4.08485
3D* -0.47568 -0.30733
3D -0.46495 -0.29712
4S -0.37634 -0.30776
Fe RHFS
FOR SPIN 1 R-MT= 2.20000 R*V= -2.51070 V= -1.14123
FOR SPIN 2 R-MT= 2.20000 R*V= -2.30587 V= -1.04812
Fe RHFS
OCCUPANCY ENERGY(RYD) (R4)
(R2) (R) (R-1) (R-3)
1S 1.000 -5.1409505E+02 5.4317567E-05
4.5953380E-03 5.8452870E-02 2.5978953E+01
1S 1.000 -5.1409428E+02 5.4315658E-05
4.5953034E-03 5.8452753E-02 2.5978951E+01
2S 1.000 -6.0041561E+01 1.2377717E-02
8.4141814E-02 2.6683477E-01 5.5779533E+00
2S 1.000 -5.9960082E+01 1.2325569E-02
8.3982048E-02 2.6659637E-01 5.5831798E+00
2P* 1.000 -5.1735114E+01 9.2072498E-03
6.7145756E-02 2.3354263E-01 5.5238345E+00
2P* 1.000 -5.1674398E+01 9.1567135E-03
6.6982778E-02 2.3328533E-01 5.5285050E+00
2P 2.000 -5.0818455E+01 9.6162872E-03
6.8772357E-02 2.3658610E-01 5.4253576E+00 4.6886462E+02
2P 2.000 -5.0755971E+01 9.5627395E-03
6.8602318E-02 2.3632010E-01 5.4300478E+00 4.6972811E+02
3S 1.000 -6.7999954E+00 9.4835776E-01
7.6227683E-01 8.1216227E-01 1.7478565E+00
3S 1.000 -6.6103505E+00 9.5732558E-01
7.6511678E-01 8.1357009E-01 1.7437205E+00
3P* 1.000 -4.3837619E+00 1.3220739E+00
8.6263455E-01 8.5438303E-01 1.6171013E+00
3P* 1.000 -4.1966628E+00 1.3460980E+00
8.6851000E-01 8.5697194E-01 1.6118424E+00
3P 2.000 -4.2710304E+00 1.3837109E+00
8.8210683E-01 8.6395440E-01 1.5943377E+00 5.8047686E+01
3P 2.000 -4.0848510E+00 1.4097404E+00
8.8831908E-01 8.6665854E-01 1.5890111E+00 5.7572372E+01
3D* 2.000 -4.7568302E-01 1.1479176E+01
1.8959582E+00 1.1744478E+00 1.1861879E+00 4.7829801E+00
3D* 2.000 -3.0733221E-01 1.7598911E+01
2.1961042E+00 1.2422658E+00 1.1514577E+00 4.5574218E+00
3D 2.500 -4.6494927E-01 1.1889180E+01
1.9250305E+00 1.1825819E+00 1.1792877E+00 4.6874382E+00
3D 0.000 -2.9711797E-01 1.8489923E+01
2.2410843E+00 1.2532694E+00 1.1436625E+00 4.4594316E+00
4S 1.000 -3.7634246E-01 2.0349773E+02
1.0753938E+01 3.0347142E+00 4.2931958E-01
4S 0.500 -3.0775841E-01 2.6234237E+02
1.2030263E+01 3.1978489E+00 4.0759045E-01
TOTAL CHARGE FOR SPIN 1: 14.50000000027208
TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.35028135600788
TOTAL CHARGE FOR SPIN 2: 11.50000000027188
TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.88329556851468
TOTAL CHARGE in sigma FOR SPIN 1:
0.0000000000000000E+000
TOTAL CHARGE in sigma FOR SPIN 1INSIDE SPHERE:
0.0000000000000000E+000
TOTAL CHARGE in sigma FOR SPIN 2:
0.0000000000000000E+000
TOTAL CHARGE in sigma FOR SPIN 2INSIDE SPHERE:
0.0000000000000000E+000
TOTAL CORE-CHARGE: 10.00000000053698
TOTAL CORE-CHARGE INSIDE SPHERE: 10.00000000052602
TOTAL ENERGY (RYD): -2545.132867
SUM OF EI:-1.4967105E+03 NUC:-6.0957533E+03 COUL:-3.9325185E+03
V-XC SPIN 1:-7.6083065E+01 E-XC SPIN 1:-5.8621649E+01
V-XC SPIN 2:-6.8630187E+01 E-XC SPIN 2:-5.2896600E+01
Fe RHFS
ORTHOGONALITY INTEGRALS
2S 1S 0.0000000
2S 1S 0.0000000
3S 1S 0.0000000
3S 2S 0.0000000
3S 1S 0.0000000
3S 2S 0.0000000
3P* 2P* 0.0000000
3P* 2P* 0.0000000
3P 2P 0.0000000
3P 2P 0.0000000
4S 1S 0.0000000
4S 2S 0.0000000
4S 3S 0.0000000
4S 1S 0.0000000
4S 2S 0.0000000
4S 3S 0.0000000
--
*****************************************************************
Dr. Sergio L. Palacios
Profesor Titular de Física Aplicada
Dpto. de Física. Universidad de Oviedo
C/ Calvo Sotelo s/n. Oviedo. Asturias
Spain
Tel.: +34 98 5 10 28 48
Fax: +34 98 5 10 33 24
E-mail: sergio at pinon.ccu.uniovi.es; slpalacios at uniovi.es
Web: http://www.asturlinux.org/wiki/index.php/FisicaCienciaFiccion
******************************************************************
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